[(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 656101
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CC2)C)(CC1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22-9-11-23(12-10-22)13-17-14-24(15-18(17)16-25)20(26)21(7-8-21)19-5-3-2-4-6-19/h2-6,17-18,25H,7-16H2,1H3/t17-,18-/m1/s1
• InChIKey: SBHWWBADQAVPDB-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-(1-phenylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methyl-1-piperazinyl)methyl]-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.105189
• LogD (pH = 7.4): -0.3563584
• Log P: 0.78804374
• 摩尔折射率: 104.1754 cm^3
• 极化性: 40.64524 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5